GENERAL INFO

Title: 000010162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -896.109057672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0892 -4.4706 -0.0005 5.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9175 -107.6578 -127.3644 -6.8954 -0.0070 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -896.109070023 Eh
Zero-point correction 0.290354 Eh
Thermal correction to Energy 0.307218 Eh
Thermal correction to Enthalpy 0.308162 Eh
Thermal correction to Gibbs Free Energy 0.246656 Eh
Sum of electronic and zero-point Energies -895.818716 Eh
Sum of electronic and thermal Energies -895.801852 Eh
Sum of electronic and thermal Enthalpies -895.800908 Eh
Sum of electronic and thermal Free Energies -895.862414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1778 -4.4077 -0.0005 5.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4383 -107.8906 -127.3651 -7.6163 -0.0067 0.0121

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